CID 30559

Prynachlor

Structural Information

Molecular Formula

C₁₂H₁₂ClNO

SMILES

CC(C#C)N(C1=CC=CC=C1)C(=O)CCl

InChI

InChI=1S/C12H12ClNO/c1-3-10(2)14(12(15)9-13)11-7-5-4-6-8-11/h1,4-8,10H,9H2,2H3

InChIKey

DGPBHERUGBOSFZ-UHFFFAOYSA-N

Compound name

N-but-3-yn-2-yl-2-chloro-N-phenylacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7495
Patents: 221.06075 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	222.06803	151.1
[M+Na]+	244.04997	160.1
[M-H]-	220.05347	153.9
[M+NH4]+	239.09457	168.2
[M+K]+	260.02391	155.3
[M+H-H2O]+	204.05801	139.4
[M+HCOO]-	266.05895	164.8
[M+CH3COO]-	280.07460	199.9
[M+Na-2H]-	242.03542	153.3
[M]+	221.06020	147.7
[M]-	221.06130	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe